1-[3-({[2-(diethylamino)ethyl](methyl)amino}methyl)phenoxy]-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-ol

• ChemBase ID: 451183
• Molecular Formular: C26H39N3O2
• Molecular Mass: 425.60676
• Monoisotopic Mass: 425.3042275
• SMILES: N1(Cc2c(CC1)cccc2)CC(COc1cc(CN(CCN(CC)CC)C)ccc1)O
• Canonical SMILES: CCN(CCN(Cc1cccc(c1)OCC(CN1CCc2c(C1)cccc2)O)C)CC
• InChI: InChI=1S/C26H39N3O2/c1-4-28(5-2)16-15-27(3)18-22-9-8-12-26(17-22)31-21-25(30)20-29-14-13-23-10-6-7-11-24(23)19-29/h6-12,17,25,30H,4-5,13-16,18-21H2,1-3H3
• InChIKey: BANOQSIWSFKICR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-({[2-(diethylamino)ethyl](methyl)amino}methyl)phenoxy]-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-ol
• IUPAC Traditional name: 1-[3-({[2-(diethylamino)ethyl](methyl)amino}methyl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
• Synonyms: 1-(3-{[[2-(diethylamino)ethyl](methyl)amino]methyl}phenoxy)-3-(3,4-dihydro-2(1H)-isoquinolinyl)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078436
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.539544
• LogD (pH = 7.4): 0.5352951
• Log P: 3.641903
• Molar Refractivity: 130.484 cm^3
• Polarizability: 50.80721 Å^3
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.54
• LOG S: -2.06
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 9